N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride

C8H17ClN2O — CID 89202898

IUPACN-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride
SMILESCCN(CC)C(C)N(C)C(=O)Cl
InChIInChI=1S/C8H17ClN2O/c1-5-11(6-2)7(3)10(4)8(9)12/h7H,5-6H2,1-4H3
InChIKeyXOFFFTDMUUIHNP-UHFFFAOYSA-N
MW192.69 g/mol
LogP1.96
Rot. Bonds4

About N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride

N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride (PubChem CID 89202898) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride
PubChem CID89202898
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC NameN-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride
SMILESCCN(CC)C(C)N(C)C(=O)Cl
InChIInChI=1S/C8H17ClN2O/c1-5-11(6-2)7(3)10(4)8(9)12/h7H,5-6H2,1-4H3
InChIKeyXOFFFTDMUUIHNP-UHFFFAOYSA-N
XLogP1.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[1-(diethylamino)ethyl]-N-methylacetamide
CID 141054197
ethyl 2-[carbonochloridoyl(methyl)amino]propanoate
CID 134323297
2-[ethyl(propan-2-yl)amino]-N-methyl-N-propan-2-ylacetamide
CID 176579290
2-[ethyl(2-hydroxyethyl)amino]-N,N-dimethylpropanamide
CID 60686110
ethyl 2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323288
ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323287
N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride
CID 79887073
N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
(2S)-2-(diethylamino)propanoic acid
CID 18664197
N,N-diethylcarbamoyl chloride;N,N-dimethylcarbamoyl chloride
CID 88722025
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294

Frequently Asked Questions

What is the IUPAC name of N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride (CID 89202898) is N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride is CCN(CC)C(C)N(C)C(=O)Cl.
What is the InChIKey of N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride?
The InChIKey is XOFFFTDMUUIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O/c1-5-11(6-2)7(3)10(4)8(9)12/h7H,5-6H2,1-4H3.
What are the key properties of N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride?
N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride has a molecular weight of 192.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 89202898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).